7-[3-[[2-(3,4-Dihydroxyphenyl)-2-Hydroxyethyl]Amino]Propyl]Theophyline
[CAS# 41760-38-7]

Identification

• Name: 7-[3-[[2-(3,4-Dihydroxyphenyl)-2-Hydroxyethyl]Amino]Propyl]Theophyline
• Synonyms: 7-[3-[[2-(3,4-Dihydroxyphenyl)-2-Hydroxy-Ethyl]Amino]Propyl]-3H-Purine-2,6-Dione; 7-[3-[[2-(3,4-Dihydroxyphenyl)-2-Hydroxy-Ethyl]Amino]Propyl]Xanthine; 7-(3-((2-(3,4-Dihydroxyphenyl)-2-Hydroxyethyl)Amino)Propyl)Theophylline
• Molecular Formula: C₁₆H₁₉N₅O₅
• Molecular Weight: 361.36
• CAS Registry Number: 41760-38-7
• SMILES: C1=NC3=C([N]1CCCNCC(O)C2=CC=C(O)C(=C2)O)C(=O)NC(=O)N3
• InChI: 1S/C16H19N5O5/c22-10-3-2-9(6-11(10)23)12(24)7-17-4-1-5-21-8-18-14-13(21)15(25)20-16(26)19-14/h2-3,6,8,12,17,22-24H,1,4-5,7H2,(H2,19,20,25,26)
• InChIKey: CQJHLGPXGGFKJG-UHFFFAOYSA-N

Properties

• Density: 1.638g/cm³ (Cal.)